tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate

C13H20N2O2S — CID 10084409

IUPACtert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate
SMILESCc1cc([C@@H]2CCCN2C(=O)OC(C)(C)C)sn1
InChIInChI=1S/C13H20N2O2S/c1-9-8-11(18-14-9)10-6-5-7-15(10)12(16)17-13(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyMNOSYWQPXIUFFU-JTQLQIEISA-N
MW268.38 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 10084409) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID10084409
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nametert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate
SMILESCc1cc([C@@H]2CCCN2C(=O)OC(C)(C)C)sn1
InChIInChI=1S/C13H20N2O2S/c1-9-8-11(18-14-9)10-6-5-7-15(10)12(16)17-13(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyMNOSYWQPXIUFFU-JTQLQIEISA-N
XLogP3.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
CID 67291340
tert-butyl 2-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxylate
CID 175471053
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(1,3-thiazol-5-yl)azetidine-1-carboxylate
CID 174554546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate (CID 10084409) is tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate is Cc1cc([C@@H]2CCCN2C(=O)OC(C)(C)C)sn1.
What is the InChIKey of tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is MNOSYWQPXIUFFU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-8-11(18-14-9)10-6-5-7-15(10)12(16)17-13(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10084409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).